2,5-dimethyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 719727
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: n12c(nc(cc1NCCc1nc3c(c(n1)C)CCCC3)C)cc(n2)C
• Canonical SMILES: Cc1cc(NCCc2nc(C)c3c(n2)CCCC3)n2c(n1)cc(n2)C
• InChI: InChI=1S/C19H24N6/c1-12-10-18(25-19(21-12)11-13(2)24-25)20-9-8-17-22-14(3)15-6-4-5-7-16(15)23-17/h10-11,20H,4-9H2,1-3H3
• InChIKey: FONBYZKMUZTUDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2,5-dimethyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2,5-dimethyl-N-[2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6296272
• LogD (pH = 7.4): 2.634286
• Log P: 2.6343455
• 摩尔折射率: 109.5406 cm^3
• 极化性: 36.703323 Å^3
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.62
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 4